============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 5 1.000 70.906 33.666 41.741 -99.200 -91.000 TYR 7 0.840 67.920 37.110 39.573 -99.200 -91.000 TYR 39 0.840 74.604 28.550 26.321 -99.200 -91.000 HIS 60 0.900 54.084 30.348 13.876 -99.200 -91.000 PHE 71 1.000 52.983 29.204 28.911 -99.200 -91.000 PHE 79 1.000 57.473 22.332 39.429 -99.200 -91.000 TRP 114 1.040 76.856 22.910 24.827 -99.200 -91.000 TRP6 114 1.020 74.741 22.415 25.754 -99.200 -91.000 TRP 144 1.040 69.748 36.633 33.493 -99.200 -91.000 TRP6 144 1.020 68.905 34.615 32.605 -99.200 -91.000 PHE 148 1.000 63.906 36.274 34.954 -99.200 -91.000 TYR 156 0.840 50.016 37.289 28.780 -99.200 -91.000 HIS 159 0.900 47.722 30.371 26.815 -99.200 -91.000 HIS 166 0.900 51.399 32.605 12.755 -99.200 -91.000 PHE 173 1.000 61.147 42.696 20.922 -99.200 -91.000 PHE 201 1.000 57.792 44.241 18.946 -99.200 -91.000 TYR 217 0.840 37.059 29.900 22.595 -99.200 -91.000 HIS 219 0.900 34.531 41.657 21.991 -99.200 -91.000 HIS 240 0.900 46.898 31.592 32.962 -99.200 -91.000 TYR 260 0.840 32.341 21.622 39.325 -99.200 -91.000 HIS 262 0.900 42.728 25.929 40.743 -99.200 -91.000 HIS 269 0.900 32.564 29.464 34.915 -99.200 -91.000 TYR 270 0.840 34.294 36.415 34.236 -99.200 -91.000 TYR 271 0.840 36.382 34.772 26.928 -99.200 -91.000 PHE 274 1.000 34.645 28.626 26.363 -99.200 -91.000 TYR 277 0.840 29.872 23.862 25.256 -99.200 -91.000 HIS 279 0.900 28.992 19.622 29.405 -99.200 -91.000 PHE 280 1.000 32.524 26.426 31.903 -99.200 -91.000 TYR 284 0.840 36.333 22.706 44.537 -99.200 -91.000 TRP 288 1.040 49.368 30.695 42.186 -99.200 -91.000 TRP6 288 1.020 51.276 29.855 43.294 -99.200 -91.000 TRP 289 1.040 47.888 31.357 47.180 -99.200 -91.000 TRP6 289 1.020 47.485 30.996 49.478 -99.200 -91.000 PHE 295 1.000 44.709 21.681 41.517 -99.200 -91.000 PHE 298 1.000 36.845 19.068 40.785 -99.200 -91.000 TYR 316 0.840 46.759 17.074 44.727 -99.200 -91.000 TYR 321 0.840 44.419 12.650 33.789 -99.200 -91.000 PHE 328 1.000 55.874 17.067 40.173 -99.200 -91.000 HIS 333 0.900 52.021 16.669 28.663 -99.200 -91.000 HIS 341 0.900 40.304 15.721 18.914 -99.200 -91.000 PHE 344 1.000 41.140 17.512 26.820 -99.200 -91.000 HIS 350 0.900 41.505 9.246 37.167 -99.200 -91.000 PHE 369 1.000 31.548 44.239 35.360 -99.200 -91.000 HIS 371 0.900 38.402 45.077 24.387 -99.200 -91.000 PHE 393 1.000 37.157 53.933 37.382 -99.200 -91.000 TYR 408 0.840 49.260 46.435 50.633 -99.200 -91.000 TYR 409 0.840 48.579 43.191 47.116 -99.200 -91.000 PHE 412 1.000 45.093 49.757 48.626 -99.200 -91.000 TYR 430 0.840 40.612 33.311 42.430 -99.200 -91.000 TYR 432 0.840 41.316 42.256 44.833 -99.200 -91.000 TYR 456 0.840 44.804 44.882 24.564 -99.200 -91.000 PHE 469 1.000 36.050 61.522 32.290 -99.200 -91.000 TYR 481 0.840 47.559 52.426 36.730 -99.200 -91.000 TRP 485 1.040 56.215 40.961 41.660 -99.200 -91.000 TRP6 485 1.020 57.906 39.537 40.858 -99.200 -91.000 TYR 486 0.840 54.447 32.865 42.098 -99.200 -91.000 HIS 506 0.900 51.799 53.279 44.273 -99.200 -91.000 PHE 514 1.000 63.047 40.029 37.946 -99.200 -91.000 PHE 527 1.000 59.486 53.806 32.828 -99.200 -91.000 PHE 542 1.000 50.533 52.912 47.388 -99.200 -91.000 PHE 543 1.000 43.635 55.589 47.051 -99.200 -91.000